#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017415.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2017415_Fobs loop_ _publ_author_name 'Romanov, Alexander S.' 'Mulroy, Joseph M.' 'Antipin, Mikhail Yu.' 'Timofeeva, Tatiana V.' _publ_section_title ; Insight into the structures of [M(C~5~H~4~I)(CO)~3~] and [M~2~(C~12~H~8~)(CO)~6~] (M = Mn and Re) containing strong I···O and \p(CO)--\p(CO) interactions ; _journal_coeditor_code SQ3211 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m431 _journal_page_last m435 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.206 _cell_angle_gamma 90.000 _cell_length_a 6.2633 _cell_length_b 11.7262 _cell_length_c 11.8471 _exptl_crystal_F_000 628.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file sq3211IVsup5.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.82 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 734.85 721.78 23.80 o 2 0 0 31866.80 34348.11 844.87 o 3 0 0 1353.12 1226.36 44.63 o 4 0 0 30480.97 29811.22 816.52 o 5 0 0 1163.41 1185.52 75.80 o 6 0 0 13958.48 13859.52 483.88 o 7 0 0 1322.62 1471.30 106.11 o 8 0 0 4832.14 5185.85 240.66 o 2 1 0 954.40 956.10 24.41 o 3 1 0 43142.25 44516.14 773.83 o 4 1 0 2712.46 2656.89 59.71 o 5 1 0 20537.30 20493.92 480.82 o 6 1 0 486.95 539.26 45.57 o 7 1 0 7575.48 7656.60 215.00 o 8 1 0 724.60 723.80 65.09 o 0 2 0 60500.23 68820.36 1949.38 o 1 2 0 2.30 1.21 6.91 o 2 2 0 49253.73 54173.66 1005.69 o 3 2 0 351.09 322.17 18.51 o 4 2 0 23011.34 23252.63 414.13 o 5 2 0 682.85 723.72 35.98 o 6 2 0 9733.78 9567.16 249.00 o 7 2 0 1252.02 1233.30 71.04 o 8 2 0 3683.37 4060.81 167.58 o 2 3 0 39.78 32.29 9.56 o 3 3 0 31803.43 32604.88 572.38 o 4 3 0 262.94 253.37 18.49 o 5 3 0 11943.93 11947.75 253.37 o 6 3 0 834.93 878.63 56.01 o 7 3 0 4132.52 4303.55 141.23 o 8 3 0 416.84 459.81 68.51 o 0 4 0 15332.37 15871.56 463.86 o 1 4 0 439.23 473.94 19.16 o 2 4 0 22429.32 23076.88 407.82 o 3 4 0 67.39 54.94 12.57 o 4 4 0 13880.00 13899.70 255.81 o 5 4 0 627.89 650.88 36.59 o 6 4 0 5519.25 5448.01 158.88 o 7 4 0 299.56 289.36 68.66 o 1 5 0 18010.17 17932.97 320.93 o 2 5 0 21.16 13.96 11.32 o 3 5 0 10156.73 10088.23 189.22 o 4 5 0 534.95 502.73 26.69 o 5 5 0 4716.07 4705.32 117.08 o 6 5 0 326.89 398.36 52.39 o 7 5 0 1590.31 1651.96 100.61 o 0 6 0 2663.41 2836.83 113.18 o 1 6 0 54.16 70.64 20.60 o 2 6 0 11597.36 12057.94 223.42 o 3 6 0 2063.55 1955.70 50.80 o 4 6 0 3688.46 3689.17 83.63 o 5 6 0 89.15 127.53 29.22 o 6 6 0 1086.04 1039.73 103.10 o 7 6 0 78.71 42.38 42.94 o 1 7 0 3622.02 3745.76 82.57 o 2 7 0 245.16 224.37 19.90 o 3 7 0 632.84 698.44 30.40 o 4 7 0 9.53 16.52 22.43 o 5 7 0 392.33 388.68 38.84 o 6 7 0 254.47 336.51 53.39 o 7 7 0 141.33 144.54 49.80 o 0 8 0 39.27 71.01 25.33 o 1 8 0 39.89 88.96 18.47 o 2 8 0 9.14 11.72 14.54 o 3 8 0 0.50 15.26 14.85 o 4 8 0 3.60 8.38 22.69 o 5 8 0 151.39 180.56 32.84 o 6 8 0 0.82 41.63 40.27 o 7 8 0 1.30 -29.66 44.59 o 1 9 0 1034.56 997.44 38.82 o 2 9 0 142.32 138.89 21.07 o 3 9 0 1565.38 1529.46 80.75 o 4 9 0 14.48 44.31 25.98 o 5 9 0 445.01 475.01 44.51 o 6 9 0 26.33 -14.41 56.18 o 0 10 0 4903.78 4520.13 144.07 o 1 10 0 1.48 17.88 18.76 o 2 10 0 2174.58 2172.36 69.46 o 3 10 0 247.15 265.83 30.95 o 4 10 0 2568.35 2578.88 154.82 o 5 10 0 5.20 13.28 35.53 o 6 10 0 585.08 552.06 67.75 o 1 11 0 4564.36 4436.15 111.77 o 2 11 0 56.60 66.72 29.63 o 3 11 0 3658.66 3560.77 207.37 o 4 11 0 255.11 151.69 44.28 o 5 11 0 2034.90 2103.45 184.62 o 0 12 0 4106.07 4053.59 174.89 o 1 12 0 45.00 47.21 29.45 o 2 12 0 5419.77 5293.14 290.28 o 3 12 0 77.61 51.09 29.81 o 4 12 0 3022.05 3084.38 259.53 o 5 12 0 52.64 15.74 42.14 o 1 13 0 6122.58 6284.46 199.68 o 2 13 0 15.74 -1.43 36.08 o 3 13 0 4113.48 4204.68 305.84 o 4 13 0 3.05 29.42 41.19 o 0 14 0 6042.23 6449.02 344.47 o 1 14 0 133.32 92.02 50.91 o 2 14 0 5737.97 5647.73 442.41 o 3 14 0 7.89 104.11 69.10 o 1 15 0 6564.07 6821.58 259.62 o 2 15 0 30.69 64.45 68.58 o -8 1 1 175.84 160.82 53.05 o -7 1 1 188.16 275.66 42.27 o -6 1 1 82.89 75.77 28.61 o -5 1 1 402.01 432.11 29.13 o -4 1 1 1757.79 1681.16 43.49 o -3 1 1 159.25 187.83 19.99 o -1 1 1 9.33 18.46 6.29 o 1 1 1 906.66 982.89 25.26 o 2 1 1 2222.91 2429.96 48.94 o 3 1 1 5.99 20.91 14.14 o 4 1 1 262.03 264.56 16.32 o 5 1 1 428.06 506.90 43.02 o 6 1 1 147.62 130.07 32.86 o 7 1 1 10.77 48.47 34.62 o 8 1 1 274.26 291.58 50.33 o -8 2 1 452.45 527.47 70.75 o -7 2 1 334.08 403.88 48.99 o -6 2 1 1125.72 1121.48 60.85 o -5 2 1 2067.95 2133.05 64.34 o -4 2 1 726.59 716.29 32.59 o -3 2 1 2257.08 2217.62 50.08 o -2 2 1 1264.79 1338.68 32.43 o -1 2 1 9819.57 10605.67 189.73 o 1 2 1 3924.64 4070.98 76.23 o 2 2 1 3494.97 3852.53 73.99 o 3 2 1 1748.28 1747.03 40.73 o 4 2 1 83.04 101.56 16.94 o 5 2 1 1832.61 1898.78 71.22 o 6 2 1 201.24 221.07 35.72 o 7 2 1 1238.24 1235.34 82.17 o 8 2 1 87.32 106.53 42.92 o -8 3 1 672.21 701.13 78.10 o -7 3 1 810.20 801.44 80.20 o -6 3 1 2377.19 2394.04 89.27 o -5 3 1 4548.35 4557.91 112.04 o -4 3 1 4523.18 4508.32 93.97 o -3 3 1 7977.26 8155.75 153.65 o -2 3 1 9703.35 10008.14 182.64 o 0 3 1 9410.92 10533.36 230.88 o 1 3 1 17468.59 19151.50 336.59 o 2 3 1 19559.03 20369.63 358.98 o 3 3 1 1410.21 1339.67 34.95 o 4 3 1 7442.33 7277.93 159.00 o 5 3 1 606.50 689.49 45.05 o 6 3 1 2586.89 2777.32 98.67 o 7 3 1 209.68 269.41 44.20 o -7 4 1 1206.81 1260.31 199.82 o -6 4 1 3494.09 3592.10 137.20 o -5 4 1 6364.99 6408.60 148.92 o -4 4 1 5731.10 5685.86 115.78 o -3 4 1 9739.36 9683.87 181.75 o -2 4 1 6370.97 6765.07 129.24 o -1 4 1 41395.50 43669.62 814.02 o 0 4 1 16097.47 16501.91 340.85 o 1 4 1 17027.15 17734.61 314.26 o 2 4 1 4774.23 4945.93 96.42 o 3 4 1 15960.73 15935.16 322.06 o 4 4 1 1643.60 1688.20 52.17 o 5 4 1 9126.90 9162.65 201.52 o 6 4 1 106.70 107.71 31.14 o 7 4 1 4184.21 4252.19 164.03 o -7 5 1 1881.39 1784.37 103.83 o -6 5 1 3299.63 3306.30 132.93 o -5 5 1 8013.97 8164.34 204.85 o -4 5 1 10468.23 10784.68 205.41 o -3 5 1 7175.08 7243.28 141.44 o -2 5 1 22392.02 23239.45 413.95 o -1 5 1 15418.77 15722.13 284.39 o 0 5 1 21500.98 21340.25 531.25 o 1 5 1 5426.53 5500.76 107.44 o 2 5 1 36213.84 36470.12 638.10 o 3 5 1 3729.41 3743.29 79.36 o 4 5 1 17227.69 16700.19 343.46 o 5 5 1 1342.12 1345.42 51.35 o 6 5 1 6009.90 6151.13 176.50 o 7 5 1 80.87 37.37 47.70 o -7 6 1 2248.91 2493.14 121.54 o -6 6 1 3327.49 3411.37 110.72 o -5 6 1 6446.15 6502.10 171.12 o -4 6 1 6554.63 6489.65 144.90 o -3 6 1 14625.04 14660.83 271.04 o -2 6 1 14523.04 14324.96 320.70 o -1 6 1 31153.97 31289.98 591.67 o 0 6 1 13408.16 13793.95 384.62 o 1 6 1 23746.22 23817.83 424.27 o 2 6 1 2109.53 2139.72 52.18 o 3 6 1 23853.96 23654.80 422.57 o 4 6 1 3394.11 3496.11 91.06 o 5 6 1 10749.93 10538.46 231.32 o 6 6 1 342.38 443.53 56.01 o 7 6 1 4744.82 5012.64 187.49 o -7 7 1 2972.02 3093.81 140.26 o -6 7 1 4208.13 4349.94 133.23 o -5 7 1 3877.26 3690.94 113.81 o -4 7 1 8763.79 8717.89 187.86 o -3 7 1 10644.81 10383.93 219.73 o -2 7 1 18379.70 17938.83 348.06 o -1 7 1 9918.94 9614.35 182.74 o 0 7 1 25163.68 24075.20 429.25 o 1 7 1 6672.95 6368.20 126.79 o 2 7 1 18969.35 18415.95 335.10 o 3 7 1 2550.11 2535.53 62.58 o 4 7 1 15576.03 15288.33 320.42 o 5 7 1 1237.49 1415.72 63.82 o 6 7 1 6267.88 6353.13 214.80 o 7 7 1 432.90 427.32 65.54 o -7 8 1 2127.85 2251.20 165.51 o -6 8 1 3149.90 3183.08 109.56 o -5 8 1 6508.84 6114.70 168.08 o -4 8 1 6721.31 6427.69 173.34 o -3 8 1 10247.12 10200.57 230.75 o -2 8 1 8299.78 7895.58 176.80 o -1 8 1 16224.25 15653.84 289.56 o 0 8 1 6642.30 6235.90 127.18 o 1 8 1 25325.83 24210.74 521.67 o 2 8 1 3425.34 3326.04 78.03 o 3 8 1 11644.80 11296.21 216.46 o 4 8 1 2073.38 2078.69 76.21 o 5 8 1 10427.01 10340.49 257.33 o 6 8 1 894.92 1003.72 79.35 o -6 9 1 2448.08 2290.13 216.71 o -5 9 1 4003.16 3831.31 156.59 o -4 9 1 8491.10 8271.48 207.07 o -3 9 1 5429.51 5029.17 211.19 o -2 9 1 11613.33 11348.82 238.34 o -1 9 1 7614.22 7371.66 149.00 o 0 9 1 20222.33 19591.10 359.93 o 1 9 1 4347.13 4323.77 97.59 o 2 9 1 10813.38 10384.50 215.13 o 3 9 1 2716.83 2610.84 77.92 o 4 9 1 10873.33 10632.80 262.52 o 5 9 1 786.05 787.77 54.48 o 6 9 1 5990.29 6290.29 219.42 o -6 10 1 2870.92 2491.35 235.16 o -5 10 1 2684.04 2507.85 318.30 o -4 10 1 5024.11 5018.93 198.10 o -3 10 1 9682.61 9391.44 409.22 o -2 10 1 5104.65 4823.09 133.66 o -1 10 1 9794.18 9440.80 202.17 o 0 10 1 3117.12 3108.94 77.56 o 1 10 1 13300.00 12544.01 388.13 o 2 10 1 3222.12 3164.65 84.01 o 3 10 1 12459.64 11981.25 270.30 o 4 10 1 1279.55 1214.34 76.37 o 5 10 1 6066.76 5769.83 165.93 o 6 10 1 164.36 113.33 72.78 o -5 11 1 2529.27 2544.21 133.33 o -4 11 1 2724.12 2516.63 234.31 o -3 11 1 3297.65 3189.00 125.04 o -2 11 1 8366.20 8095.59 205.47 o -1 11 1 3954.83 4049.43 119.32 o 0 11 1 8388.70 8452.27 191.33 o 1 11 1 2582.15 2581.30 82.64 o 2 11 1 9207.42 8825.71 196.29 o 3 11 1 1352.26 1165.05 101.14 o 4 11 1 5599.33 5398.96 234.80 o 5 11 1 85.63 108.28 50.32 o -5 12 1 1093.76 1041.93 149.08 o -4 12 1 2208.42 2341.50 116.43 o -3 12 1 2261.01 2244.81 140.38 o -2 12 1 1766.26 1800.30 104.20 o -1 12 1 4051.52 3977.94 150.50 o 0 12 1 1888.30 1895.21 74.79 o 1 12 1 6586.08 6573.51 177.59 o 2 12 1 1431.02 1325.12 94.28 o 3 12 1 4498.59 4240.14 157.43 o 4 12 1 56.92 92.33 42.12 o 5 12 1 2238.86 2259.45 174.73 o -4 13 1 613.98 580.20 67.08 o -3 13 1 813.10 854.41 60.81 o -2 13 1 1158.26 1148.47 70.99 o -1 13 1 1118.37 1107.90 63.28 o 0 13 1 2572.28 2554.40 179.97 o 1 13 1 708.36 617.03 71.61 o 2 13 1 2479.04 2311.85 113.87 o 3 13 1 196.35 97.84 61.67 o 4 13 1 945.59 969.92 315.59 o -3 14 1 569.71 552.12 65.25 o -2 14 1 502.90 540.60 62.05 o -1 14 1 392.02 402.65 66.51 o 0 14 1 121.37 184.77 54.91 o 1 14 1 558.31 507.60 101.59 o 2 14 1 284.97 158.95 56.66 o 3 14 1 705.09 846.55 95.00 o -2 15 1 93.66 43.83 54.64 o -1 15 1 38.55 94.88 82.51 o 0 15 1 27.37 3.17 51.96 o 1 15 1 6.31 -43.35 52.87 o -8 0 2 47.06 11.66 105.20 o -7 0 2 8363.76 8469.49 333.30 o -6 0 2 2157.68 2228.76 119.91 o -5 0 2 17415.55 16927.79 440.06 o -4 0 2 2644.42 2637.76 86.64 o -3 0 2 45239.71 45105.88 1114.85 o -2 0 2 4453.69 4974.46 288.13 o -1 0 2 83418.73 92243.17 2619.98 o 1 0 2 61457.74 67319.00 1641.83 o 2 0 2 21597.97 23063.47 569.06 o 3 0 2 26002.99 27043.60 669.96 o 4 0 2 13046.52 12747.67 431.24 o 5 0 2 9844.50 9716.06 347.05 o 6 0 2 9579.68 9936.54 364.11 o 7 0 2 3594.29 3715.34 267.63 o -8 1 2 4683.76 5042.54 198.43 o -7 1 2 660.36 671.54 56.68 o -6 1 2 12541.73 12904.89 323.12 o -5 1 2 809.32 871.33 40.56 o -4 1 2 29660.23 28668.00 509.35 o -3 1 2 3593.39 3804.86 84.75 o -2 1 2 35505.23 37127.91 680.61 o 2 1 2 50096.70 54101.85 1040.55 o 3 1 2 12500.30 12687.43 255.52 o 4 1 2 17941.63 18039.13 362.63 o 5 1 2 8062.01 8103.03 208.66 o 6 1 2 4470.20 4506.40 137.52 o 7 1 2 4465.01 4740.88 151.16 o -8 2 2 6.84 -5.06 44.77 o -7 2 2 7220.28 7289.59 238.52 o -6 2 2 854.55 941.66 57.62 o -5 2 2 14160.55 13798.20 257.74 o -4 2 2 1291.27 1265.97 37.89 o -3 2 2 34797.98 34692.48 609.04 o -2 2 2 14647.60 16181.02 289.23 o -1 2 2 60864.80 65271.75 1308.11 o 2 2 2 9020.35 9412.74 190.88 o 3 2 2 26651.04 27394.16 537.01 o 4 2 2 11423.76 11398.35 236.58 o 5 2 2 8941.94 9023.14 230.72 o 6 2 2 5038.93 4945.07 147.53 o 7 2 2 2545.53 2519.50 100.76 o -8 3 2 2809.34 3176.38 147.41 o -7 3 2 11.82 -20.41 36.43 o -6 3 2 8361.42 8329.86 223.04 o -5 3 2 588.89 646.01 31.88 o -4 3 2 20128.32 19576.40 354.20 o -3 3 2 4639.84 4752.70 96.10 o -2 3 2 20776.10 20854.07 369.24 o 0 3 2 31674.91 34807.60 604.93 o 1 3 2 2505.53 2521.34 51.82 o 2 3 2 14358.07 15174.55 269.86 o 3 3 2 10841.92 10891.49 198.66 o 4 3 2 13456.65 13547.79 278.22 o 5 3 2 3452.64 3393.35 106.42 o 6 3 2 3924.11 3709.52 120.55 o 7 3 2 2767.83 2689.11 105.58 o -7 4 2 2736.22 2859.99 129.82 o -6 4 2 62.77 87.76 29.98 o -5 4 2 11606.40 11421.31 219.89 o -4 4 2 1593.08 1698.76 57.73 o -3 4 2 11332.49 11168.66 208.31 o -2 4 2 4258.55 4505.71 169.84 o -1 4 2 19974.88 20504.37 423.15 o 0 4 2 4022.05 4260.32 84.06 o 1 4 2 20625.09 21481.65 378.39 o 2 4 2 7283.21 7149.11 134.18 o 3 4 2 7290.18 7476.56 141.87 o 4 4 2 3520.46 3399.77 86.23 o 5 4 2 5430.22 5187.25 147.43 o 6 4 2 2701.71 2621.75 96.25 o 7 4 2 1578.26 1632.06 82.45 o -7 5 2 0.90 -19.77 40.50 o -6 5 2 3078.06 3031.03 101.28 o -5 5 2 698.01 840.43 57.31 o -4 5 2 5774.77 5534.54 115.74 o -3 5 2 1160.09 1292.68 38.06 o -2 5 2 14687.44 15013.52 292.05 o -1 5 2 1944.52 2107.32 49.32 o 0 5 2 12986.37 13692.49 248.65 o 1 5 2 1944.00 2051.32 48.14 o 2 5 2 8740.39 8937.47 167.22 o 3 5 2 5605.72 5504.19 109.60 o 4 5 2 2128.49 2082.38 62.19 o 5 5 2 2641.04 2577.61 90.34 o 6 5 2 2344.30 2187.16 87.11 o 7 5 2 991.27 979.61 81.16 o -7 6 2 1229.38 1117.63 126.81 o -6 6 2 6.48 10.12 28.23 o -5 6 2 1648.54 1655.17 67.95 o -4 6 2 542.29 622.41 35.81 o -3 6 2 3954.04 3805.45 126.73 o -1 6 2 5119.71 5358.83 108.48 o 0 6 2 2480.73 2463.27 61.50 o 1 6 2 8694.88 9012.19 170.40 o 2 6 2 4150.54 4119.04 86.46 o 3 6 2 2721.63 2796.23 65.08 o 4 6 2 1992.08 1951.16 61.01 o 5 6 2 652.32 655.16 46.19 o 6 6 2 524.64 573.89 61.03 o 7 6 2 341.55 289.92 58.45 o -7 7 2 5.23 -41.19 74.77 o -6 7 2 393.20 380.45 44.11 o -5 7 2 24.43 5.56 23.89 o -4 7 2 145.50 170.58 26.30 o -3 7 2 271.52 318.71 27.40 o -2 7 2 4304.96 4509.34 96.70 o -1 7 2 75.67 63.57 14.48 o 0 7 2 864.01 952.56 43.46 o 1 7 2 909.41 961.14 33.91 o 2 7 2 1072.34 1120.96 36.76 o 3 7 2 716.75 713.17 31.50 o 4 7 2 102.85 136.40 24.44 o 5 7 2 755.90 710.77 42.61 o 6 7 2 237.83 202.30 48.20 o 7 7 2 162.31 176.03 54.27 o -7 8 2 1.87 -19.40 57.29 o -6 8 2 177.21 212.06 84.26 o -5 8 2 49.64 28.41 33.92 o -4 8 2 8.85 30.70 22.14 o -3 8 2 19.87 15.95 19.30 o -2 8 2 137.08 155.79 21.74 o -1 8 2 492.75 511.00 26.91 o 0 8 2 129.76 152.83 21.20 o 1 8 2 320.82 365.44 25.12 o 2 8 2 5.73 20.47 17.08 o 3 8 2 6.33 4.96 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